CID 461466

2-chloro-3-(4-ethylanilino)-4a,8a-dihydronaphthalene-1,4-dione

Structural Information

Molecular Formula
C18H16ClNO2
SMILES
CCC1=CC=C(C=C1)NC2=C(C(=O)C3C=CC=CC3C2=O)Cl
InChI
InChI=1S/C18H16ClNO2/c1-2-11-7-9-12(10-8-11)20-16-15(19)17(21)13-5-3-4-6-14(13)18(16)22/h3-10,13-14,20H,2H2,1H3
InChIKey
RAHLLUHHICDDHB-UHFFFAOYSA-N
Compound name
2-chloro-3-(4-ethylanilino)-4a,8a-dihydronaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.08694 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.09422 170.9
[M+Na]+ 336.07616 180.1
[M-H]- 312.07966 178.5
[M+NH4]+ 331.12076 187.5
[M+K]+ 352.05010 173.4
[M+H-H2O]+ 296.08420 163.7
[M+HCOO]- 358.08514 188.0
[M+CH3COO]- 372.10079 209.4
[M+Na-2H]- 334.06161 174.3
[M]+ 313.08639 172.3
[M]- 313.08749 172.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.